Počet záznamů: 1

Spatially separated HOMO/LUMO at interface of polypyrrole physisorbed on oxidized nanodiamond facets

SYSNO ASEP	0478409
Druh ASEP	C - Konferenční příspěvek (mezinárodní konf.)
Zařazení RIV	D - Článek ve sborníku
Název	Spatially separated HOMO/LUMO at interface of polypyrrole physisorbed on oxidized nanodiamond facets
Tvůrce(i)	Matunová, Petra (FZU-D) Jirásek, Vít (FZU-D)_RID Rezek, Bohuslav (FZU-D)_{RID, ORCID}
Celkový počet autorů	3
Zdroj.dok.	NANOCON 2016 8th International Conference on Nanomaterials - Research & Application. Conference proceedings. - Ostrava : TANGER Ltd., 2017 - ISBN 978-80-87294-71-0
Rozsah stran	s. 15-19
Poč.str.	5 s.
Forma vydání	Tištěná - P
Akce	NANOCON 2016. International Conference on Nanomaterials - Research and Application /8./
Datum konání	19.10.2016 - 21.10.2016
Místo konání	Brno
Země	CZ - Česká republika
Typ akce	WRD
Jazyk dok.	eng - angličtina
Země vyd.	CZ - Česká republika
Klíč. slova	diamond ; naoparticules ; polypyrrole ; density functional theory ; charge transfer
Vědní obor RIV	BM - Fyzika pevných látek a magnetismus
Obor OECD	Condensed matter physics (including formerly solid state physics, supercond.)
CEP	GA15-01809S GA ČR - Grantová agentura ČR
Institucionální podpora	FZU-D - RVO:68378271
UT WOS	000410656100001
EID SCOPUS	85017281081
Anotace	Nanodiamond particles (NDs) have recently risen in popularity owing to their unique and perspective properties. Merging NDs with organic molecules, such as polypyrrole (PPy), into hybrid organic-semiconductor functional systems gives rise to potential applications in photovoltaics (PV), which is supported by prior experimentally observed charge transfer between bulk diamond and PPy. This work focuses on the most relevant (111) and (100) O-terminated ND facets with different coverage of surface terminating oxygens in ether, epoxide, ketone, and peroxide positions. We use density functional theory (DFT) computations employing B3LYP functional and 6-31G(d) basis set. Energetically the most favorable oxidized ND facets were further optimized with PPy in physisorbed configurations. Analysis of geometry, binding energy, HOMO-LUMO gap, and charge transfer was done on the relaxed PPy-ND structures. Multiple hydrogen bonds are formed between PPy amino groups and O atoms on ND surface.
Pracoviště	Fyzikální ústav
Kontakt	Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579
Rok sběru	2018

Počet záznamů: 1